PubChemLite - Chembl60105 (C20H30N4O4)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C=O)N

InChI

InChI=1S/C20H30N4O4/c1-13(2)10-16(21)19(27)24-17(11-14-6-4-3-5-7-14)20(28)23-15(12-25)8-9-18(22)26/h3-7,12-13,15-17H,8-11,21H2,1-2H3,(H2,22,26)(H,23,28)(H,24,27)/t15-,16-,17-/m0/s1

InChIKey

SYDBLAFWWVBIGG-ULQDDVLXSA-N

Compound name

(2S)-2-amino-N-[(2S)-1-[[(2S)-5-amino-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.23398	199.0
[M+Na]+	413.21592	197.3
[M-H]-	389.21942	199.7
[M+NH4]+	408.26052	207.3
[M+K]+	429.18986	196.8
[M+H-H2O]+	373.22396	189.8
[M+HCOO]-	435.22490	217.3
[M+CH3COO]-	449.24055	233.9
[M+Na-2H]-	411.20137	192.4
[M]+	390.22615	196.0
[M]-	390.22725	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.23398

199.0

[M+Na]+

413.21592

197.3

[M-H]-

389.21942

199.7

[M+NH4]+

408.26052

207.3

[M+K]+

429.18986

196.8

[M+H-H2O]+

373.22396

189.8

[M+HCOO]-

435.22490

217.3

[M+CH3COO]-

449.24055

233.9

[M+Na-2H]-

411.20137

192.4

[M]+

390.22615

196.0

[M]-

390.22725

196.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl60105

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe